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Pm(AgCl2)3

Alexandria ALEX

Alex-ID: agm005963364 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pm(AgCl2)3
Alex-ID
agm005963364
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
523.41
ų
Cell a
6.9446
Å
Cell b
7.0244
Å
Cell c
10.7332
Å
α angle
91.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(AgCl2)3
Pm
2.00 · 10.0%
Ag
6.00 · 30.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-1.4990
eV/atom
Corrected total energy
-71.6355
eV
Raw total energy
-71.6355
eV

Electronic Structure

Indirect band gap
2.5040
eV
Direct band gap
2.6139
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_172_spg14

Decomposition

AgCl PmCl3

Computed at

2023-09-13 22:19:05

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963364).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005963364
data_agm005963364
_cell_length_a     6.94462
_cell_length_b     7.02439
_cell_length_c     10.73319
_cell_angle_alpha  91.46434
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       523.41248
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.47050 0.98596 0.25893 1.00000
  Ag4 Ag 0.52950 0.01404 0.74107 1.00000
  Ag5 Ag 0.97050 0.51404 0.24107 1.00000
  Ag6 Ag 0.02950 0.48596 0.75893 1.00000
  Cl1 Cl 0.67083 0.16060 0.08944 1.00000
  Cl2 Cl 0.32917 0.83940 0.91056 1.00000
  Cl3 Cl 0.17083 0.33940 0.41056 1.00000
  Cl4 Cl 0.82917 0.66060 0.58944 1.00000
  Cl5 Cl 0.11010 0.87851 0.23284 1.00000
  Cl6 Cl 0.88990 0.12149 0.76716 1.00000
  Cl7 Cl 0.61010 0.62149 0.26716 1.00000
  Cl8 Cl 0.38990 0.37851 0.73284 1.00000
  Cl9 Cl 0.17426 0.33994 0.05859 1.00000
  Cl10 Cl 0.82574 0.66006 0.94141 1.00000
  Cl11 Cl 0.67426 0.16006 0.44141 1.00000
  Cl12 Cl 0.32574 0.83994 0.55859 1.00000
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